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1H-Imidazole-1-Propanamine
CAS: 5036-48-6 | C6H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5036-48-6
Molecular Formula:
C6H11N3
Molecular Mass:
125.18 g/mol
Names and Synonyms:
1H-Imidazole-1-Propanamine
1H-Imidazole-1-propanamine
Imidazole, 1-(3-aminopropyl)-
1-(3-Aminopropyl)imidazole
3-(1-Imidazolyl)propylamine
N-(3-Aminopropyl)imidazole
3-(1H-Imidazol-1-yl)propylamine
PC CAT API
3-(1H-1-Imidazolyl)-1-propanamine
1-(3-Aminopropyl)-1H-imidazole
3-(Imidazol-1-yl)propylamine
Lupragen API
1-(3′-Aminopropyl)imidazole
N-[3-(1H-Imidazol-1-yl)propyl]amine
3-(1H-Imidazol-1-yl)-1-propylamine
3-Aminopropylimidazole
3-(1H-Imidazol-1-yl)propan-1-amine
3-(1H-Imidazol-1-yl)propanamine
1-(3-Aminopropanyl)imidazole
3-Imidazol-1-ylpropan-1-amine
Identifiers:
SMILES:
NCCCn1ccnc1
InChI:
InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
Key Properties
Boiling Point
98-100 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.18 g/mol | CAS Common Chemistry |
| 125.17499999999997 g/mol | RDKit | |
| 125.09529735199999 g/mol | RDKit | |
| Boiling Point | 98-100 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDHWOCLBMVSZPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.23189999999999955 | RDKit |
| Molar Refractivity | 35.8984 | RDKit |
